2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(6-fluoro-3-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide

C28H27Cl2FN4O3 — CID 142725852

IUPAC2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(6-fluoro-3-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide
SMILESCN(C(=O)CN1C(=O)COc2cc(Cl)c(Cl)cc21)C(CN1CCCC1)c1ccc(-c2ccc(F)nc2)cc1
InChIInChI=1S/C28H27Cl2FN4O3/c1-33(27(36)16-35-23-12-21(29)22(30)13-25(23)38-17-28(35)37)24(15-34-10-2-3-11-34)19-6-4-18(5-7-19)20-8-9-26(31)32-14-20/h4-9,12-14,24H,2-3,10-11,15-17H2,1H3
InChIKeyZZUYLBZIWYQHSO-UHFFFAOYSA-N
MW557.45 g/mol
LogP5.22
Rot. Bonds7

About 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(6-fluoro-3-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide

2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(6-fluoro-3-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide (PubChem CID 142725852) has the molecular formula C28H27Cl2FN4O3 and a molecular weight of 557.45 g/mol. Its IUPAC name is 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(6-fluoro-3-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(6-fluoro-3-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide
PubChem CID142725852
Molecular FormulaC28H27Cl2FN4O3
Molecular Weight557.45 g/mol
Exact Mass556.14
IUPAC Name2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(6-fluoro-3-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide
SMILESCN(C(=O)CN1C(=O)COc2cc(Cl)c(Cl)cc21)C(CN1CCCC1)c1ccc(-c2ccc(F)nc2)cc1
InChIInChI=1S/C28H27Cl2FN4O3/c1-33(27(36)16-35-23-12-21(29)22(30)13-25(23)38-17-28(35)37)24(15-34-10-2-3-11-34)19-6-4-18(5-7-19)20-8-9-26(31)32-14-20/h4-9,12-14,24H,2-3,10-11,15-17H2,1H3
InChIKeyZZUYLBZIWYQHSO-UHFFFAOYSA-N
XLogP5.22
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.45
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(6-fluoro-3-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide?
The IUPAC name of 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(6-fluoro-3-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide (CID 142725852) is 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(6-fluoro-3-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide.
What is the SMILES notation for 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(6-fluoro-3-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide?
The canonical SMILES for 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(6-fluoro-3-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide is CN(C(=O)CN1C(=O)COc2cc(Cl)c(Cl)cc21)C(CN1CCCC1)c1ccc(-c2ccc(F)nc2)cc1.
What is the InChIKey of 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(6-fluoro-3-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide?
The InChIKey is ZZUYLBZIWYQHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2FN4O3/c1-33(27(36)16-35-23-12-21(29)22(30)13-25(23)38-17-28(35)37)24(15-34-10-2-3-11-34)19-6-4-18(5-7-19)20-8-9-26(31)32-14-20/h4-9,12-14,24H,2-3,10-11,15-17H2,1H3.
What are the key properties of 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(6-fluoro-3-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide?
2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(6-fluoro-3-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide has a molecular weight of 557.45 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(6-fluoro-3-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide is sourced from PubChem (CID 142725852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).